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Information card for entry 2230041
Preview
Coordinates | 2230041.cif |
---|---|
Structure factors | 2230041.hkl |
Original IUCr paper | HTML |
Common name | Ethyl 5,5-dichloro-3-(4-chlorophenyl)-3a-methyl-4a-phenyl-3a,4,4a,5- tetrahydro-3<i>H</i>- aziridino[2,1-<i>d</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine- 1-carboxylate |
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Chemical name | Ethyl 3,3-dichloro-7-(4-chlorophenyl)-6-methyl-4-phenyl-2,7,8,10- tetraazatetracyclo[9.4.0.0^2,4^.0^6,10^]pentadeca-1(11),8,12,14-tetraene- 9-carboxylate |
Formula | C27 H23 Cl3 N4 O2 |
Calculated formula | C27 H23 Cl3 N4 O2 |
SMILES | Clc1ccc(N2N=C(N3[C@@]2(C)C[C@@]2(N(c4c3cccc4)C2(Cl)Cl)c2ccccc2)C(=O)OCC)cc1.Clc1ccc(N2N=C(N3[C@]2(C)C[C@]2(N(c4c3cccc4)C2(Cl)Cl)c2ccccc2)C(=O)OCC)cc1 |
Title of publication | Ethyl 5,5-dichloro-3-(4-chlorophenyl)-3a-methyl-4a-phenyl-3a,4,4a,5-tetrahydro-3<i>H</i>-aziridino[2,1-<i>d</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate |
Authors of publication | Boudina, Aicha; Baouid, Abdesselam; Driss, Mohamed; Soumhi, El Hassane |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 5 |
Pages of publication | o1211 |
a | 9.679 ± 0.003 Å |
b | 11.256 ± 0.003 Å |
c | 12.661 ± 0.002 Å |
α | 79.09 ± 0.02° |
β | 76.46 ± 0.02° |
γ | 73.04 ± 0.02° |
Cell volume | 1271.8 ± 0.6 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0465 |
Residual factor for significantly intense reflections | 0.0364 |
Weighted residual factors for significantly intense reflections | 0.0948 |
Weighted residual factors for all reflections included in the refinement | 0.1013 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2230041.html
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